Information card for entry 1504596

Structure parameters

• Formula: C34 H35 N4 O4.5
• Calculated formula: C34 H35 N4 O4.5
• SMILES: O=C(Nc1ccccc1)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1ccccc1.O
• Title of publication: Chiral induction in phenanthroline-derived oligoamide foldamers: an acid- and base-controllable switch in helical molecular strands.
• Authors of publication: Hu, Hai-Yu; Xiang, Jun-Feng; Yang, Yong; Chen, Chuan-Feng
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1275 - 1278
• a: 13.6561 ± 0.0005 Å
• b: 16.409 ± 0.0006 Å
• c: 26.0092 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5828.2 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No